PC-Compounds ::= { { id { id cid 11173703 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 21, 51, 3, 5, 8, 9, 4, 22, 23, 6, 24, 25, 7, 10, 7, 26, 27, 11, 28, 29, 30, 31, 32, 33, 12, 34, 35, 36, 37, 13, 38, 14, 15, 39, 40, 41, 16, 42, 17, 43, 18, 44, 19, 20, 45, 46, 47, 21, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 34, right 12, rtop 13, rbottom 38, parity same, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 42, rbottom 16, parity opposite, type planar }, planar { left 16, ltop 15, lbottom 43, right 17, rtop 44, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 48, rbottom 21, parity opposite, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -58044, 10, -4 }, { 28834, 10, -4 }, { 24465, 10, -4 }, { 10442, 10, -4 }, { 25132, 10, -4 }, { 9775, 10, -4 }, { 16691, 10, -4 }, { 21935, 10, -4 }, { 44112, 10, -4 }, { 31083, 10, -4 }, { 12957, 10, -4 }, { 24358, 10, -4 }, { 10368, 10, -4 }, { 7178, 10, -4 }, { 1285, 10, -4 }, { -12967, 10, -4 }, { -21089, 10, -4 }, { -35549, 10, -4 }, { -42187, 10, -4 }, { -42102, 10, -4 }, { -56677, 10, -4 }, { 31421, 10, -4 }, { 24972, 10, -4 }, { 7662, 10, -4 }, { 3124, 10, -4 }, { 14323, 10, -4 }, { -793, 10, -4 }, { 1104, 10, -3 }, { 25278, 10, -4 }, { 24267, 10, -4 }, { 46654, 10, -4 }, { 47957, 10, -4 }, { 49576, 10, -4 }, { 41486, 10, -4 }, { 2412, 10, -4 }, { 19988, 10, -4 }, { 14393, 10, -4 }, { 29686, 10, -4 }, { -21, 10, -2 }, { 15127, 10, -4 }, { 6348, 10, -4 }, { 4186, 10, -4 }, { -16988, 10, -4 }, { -16662, 10, -4 }, { -37937, 10, -4 }, { -52947, 10, -4 }, { -4081, 10, -3 }, { -36373, 10, -4 }, { -60889, 10, -4 }, { -62654, 10, -4 }, { -548, 10, -2 } }, y { { 22333, 10, -4 }, { 15189, 10, -4 }, { 2738, 10, -3 }, { 25751, 10, -4 }, { 1809, 10, -4 }, { 13435, 10, -4 }, { 1185, 10, -4 }, { 1603, 10, -3 }, { 16663, 10, -4 }, { -10093, 10, -4 }, { -11342, 10, -4 }, { -21587, 10, -4 }, { -24169, 10, -4 }, { -37626, 10, -4 }, { -14438, 10, -4 }, { -14771, 10, -4 }, { -4408, 10, -4 }, { -3743, 10, -4 }, { -15837, 10, -4 }, { 756, 10, -3 }, { 10679, 10, -4 }, { 28742, 10, -4 }, { 36607, 10, -4 }, { 34624, 10, -4 }, { 24924, 10, -4 }, { 15776, 10, -4 }, { 11187, 10, -4 }, { 15335, 10, -4 }, { 8, 10, -1 }, { 2552, 10, -3 }, { 26804, 10, -4 }, { 9852, 10, -4 }, { 14757, 10, -4 }, { -9759, 10, -4 }, { -1411, 10, -3 }, { -1966, 10, -3 }, { -8696, 10, -4 }, { -30092, 10, -4 }, { -37702, 10, -4 }, { -40852, 10, -4 }, { -45137, 10, -4 }, { -5529, 10, -4 }, { -23839, 10, -4 }, { 4542, 10, -4 }, { -18013, 10, -4 }, { -14679, 10, -4 }, { -24599, 10, -4 }, { 15735, 10, -4 }, { 12883, 10, -4 }, { 273, 10, -3 }, { 20153, 10, -4 } }, z { { -3378, 10, -4 }, { 5561, 10, -4 }, { -3017, 10, -4 }, { -8599, 10, -4 }, { -1262, 10, -4 }, { -17504, 10, -4 }, { -11867, 10, -4 }, { 19372, 10, -4 }, { 7595, 10, -4 }, { 4595, 10, -4 }, { -19452, 10, -4 }, { 6288, 10, -4 }, { 2703, 10, -4 }, { -3322, 10, -4 }, { 4996, 10, -4 }, { 2286, 10, -4 }, { 5009, 10, -4 }, { 2665, 10, -4 }, { -3387, 10, -4 }, { 6052, 10, -4 }, { 4667, 10, -4 }, { -11417, 10, -4 }, { 2904, 10, -4 }, { -14403, 10, -4 }, { -483, 10, -4 }, { -27215, 10, -4 }, { -19406, 10, -4 }, { 18602, 10, -4 }, { 26043, 10, -4 }, { 24339, 10, -4 }, { 10909, 10, -4 }, { 15262, 10, -4 }, { -1715, 10, -4 }, { 7634, 10, -4 }, { -19381, 10, -4 }, { -18771, 10, -4 }, { -30074, 10, -4 }, { 10496, 10, -4 }, { -9094, 10, -4 }, { -10142, 10, -4 }, { 4606, 10, -4 }, { 10511, 10, -4 }, { -2081, 10, -4 }, { 9386, 10, -4 }, { -1325, 10, -3 }, { -481, 10, -3 }, { 3047, 10, -4 }, { 10449, 10, -4 }, { 14524, 10, -4 }, { 193, 10, -4 }, { -12286, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00AA7F4700000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 799694, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10382601 240 18040423422031877754", "11086676 242 17168968136739782056", "11370993 70 18339078318975563065", "11725454 13 17058079167678871832", "11961588 58 13613661013153403168", "12633257 1 16805601520832894953", "13965767 371 18189875669403083576", "14178342 30 18042691770239009819", "14251764 38 18264772245487071361", "14790565 3 18044385061190767572", "15420108 30 18268411564688358914", "1601671 61 18114183064269799788", "17093844 170 18335138644280925473", "17810953 82 18337114471508868625", "17859628 37 18334293205780099308", "19752476 56 17988937638730761609", "20157964 124 18410853227747650301", "20715895 44 18267863870748741361", "20739085 24 18260830375984401020", "21033648 29 18270955872858971824", "21860390 5 18271810064544539775", "22749437 52 18263084473695188841", "23419403 2 17481672318765279834", "23559900 14 18338801109339597475", "3060560 45 18271532996247076814", "474 4 18335420218320958739", "49207404 50 17969521470433610563", "495365 180 18342173354319433411", "508706 21 16951962844320534653", "5104073 3 18334301938203084211", "513532 50 18272378537646542855", "58260988 114 15289254955117374160", "6328613 192 18044942518181612916", "6443956 14 18264211313735769102" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4263, 10, -1 }, { 926, 10, -2 }, { 365, 10, -2 }, { 138, 10, -2 }, { 1701, 10, -2 }, { 127, 10, -2 }, { -31, 10, -2 }, { -619, 10, -2 }, { 194, 10, -2 }, { -133, 10, -2 }, { -22, 10, -2 }, { -96, 10, -2 }, { -36, 10, -2 }, { 11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 859619, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2487, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 9, 11, 5, 3, 13, 6, 1, 8, 10, 12, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.68", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.14", "2 0.14", "20 -0.29", "21 0.42", "34 0.15", "38 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "5 -0.14", "51 0.4", "6 0.14", "7 -0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 58, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "1 1 donor", "1 14 hydrophobe", "1 19 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }